2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide

C40H42FN3O5S — CID 23017034

IUPAC2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)c1ccc(F)cc1
InChIInChI=1S/C40H42FN3O5S/c1-27(2)24-36(30-18-21-31(41)22-19-30)42-40(46)35-25-28(26-49-32-10-6-5-7-11-32)16-17-29(35)20-23-39(45)43-50(47,48)38-15-9-12-33-34(38)13-8-14-37(33)44(3)4/h5-19,21-22,25,27,36H,20,23-24,26H2,1-4H3,(H,42,46)(H,43,45)
InChIKeyRWOPCBGYDYWWDD-UHFFFAOYSA-N
MW695.86 g/mol
LogP7.58
Rot. Bonds14

About 2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide

2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide (PubChem CID 23017034) has the molecular formula C40H42FN3O5S and a molecular weight of 695.86 g/mol. Its IUPAC name is 2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide.

Molecular Properties

Compound Name2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide
PubChem CID23017034
Molecular FormulaC40H42FN3O5S
Molecular Weight695.86 g/mol
Exact Mass695.28
IUPAC Name2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)c1ccc(F)cc1
InChIInChI=1S/C40H42FN3O5S/c1-27(2)24-36(30-18-21-31(41)22-19-30)42-40(46)35-25-28(26-49-32-10-6-5-7-11-32)16-17-29(35)20-23-39(45)43-50(47,48)38-15-9-12-33-34(38)13-8-14-37(33)44(3)4/h5-19,21-22,25,27,36H,20,23-24,26H2,1-4H3,(H,42,46)(H,43,45)
InChIKeyRWOPCBGYDYWWDD-UHFFFAOYSA-N
XLogP7.58
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.86
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide?
The IUPAC name of 2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide (CID 23017034) is 2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide.
What is the SMILES notation for 2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide?
The canonical SMILES for 2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide is CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)c1ccc(F)cc1.
What is the InChIKey of 2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide?
The InChIKey is RWOPCBGYDYWWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN3O5S/c1-27(2)24-36(30-18-21-31(41)22-19-30)42-40(46)35-25-28(26-49-32-10-6-5-7-11-32)16-17-29(35)20-23-39(45)43-50(47,48)38-15-9-12-33-34(38)13-8-14-37(33)44(3)4/h5-19,21-22,25,27,36H,20,23-24,26H2,1-4H3,(H,42,46)(H,43,45).
What are the key properties of 2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide?
2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide has a molecular weight of 695.86 g/mol, XLogP of 7.58, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]-N-[1-(4-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)benzamide is sourced from PubChem (CID 23017034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).